2-{methyl[2-(pyridin-2-yl)ethyl]amino}-2-(4-methylphenyl)acetic acid

• ChemBase编号: 443832
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: C(=O)(C(N(CCc1ncccc1)C)c1ccc(cc1)C)O
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C17H20N2O2/c1-13-6-8-14(9-7-13)16(17(20)21)19(2)12-10-15-5-3-4-11-18-15/h3-9,11,16H,10,12H2,1-2H3,(H,20,21)
• InChIKey: HZXXBRQVSSSZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(pyridin-2-yl)ethyl]amino}-2-(4-methylphenyl)acetic acid
• IUPAC传统名: {methyl[2-(pyridin-2-yl)ethyl]amino}(4-methylphenyl)acetic acid
• 别名: (4-methylphenyl)[methyl(2-pyridin-2-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4622867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20336601
• LogD (pH = 7.4): 0.21101093
• Log P: 0.21205835
• 摩尔折射率: 82.1047 cm^3
• 极化性: 31.951826 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.52
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6